def RetrieveInfileInfo():
"""Retrieve information for input file."""
Infile = OptionsInfo["Infile"]
InfileRoot = OptionsInfo["InfileRoot"]
ChainsAndLigandsInfo = PyMOLUtil.GetChainsAndLigandsInfo(Infile, InfileRoot)
OptionsInfo["ChainsAndLigandsInfo"] = ChainsAndLigandsInfo
def RetrieveInfilesInfo():
"""Retrieve information for input files."""
InfilesInfo = {}
InfilesInfo["InfilesNames"] = []
InfilesInfo["InfilesRoots"] = []
InfilesInfo["ChainsAndLigandsInfo"] = []
for Infile in OptionsInfo["InfilesNames"]:
FileDir, FileName, FileExt = MiscUtil.ParseFileName(Infile)
InfileRoot = FileName
ChainsAndLigandInfo = PyMOLUtil.GetChainsAndLigandsInfo(Infile, InfileRoot)
InfilesInfo["InfilesNames"].append(Infile)
InfilesInfo["InfilesRoots"].append(InfileRoot)
InfilesInfo["ChainsAndLigandsInfo"].append(ChainsAndLigandInfo)
OptionsInfo["InfilesInfo"] = InfilesInfo
def ProcessChainAndLigandIDs():
"""Process chain and ligand IDs"""
MolName = OptionsInfo["InfileRoot"]
ChainsAndLigandsInfo = PyMOLUtil.GetChainsAndLigandsInfo(
OptionsInfo["Infile"], MolName)
OptionsInfo["ChainsAndLigandsInfo"] = ChainsAndLigandsInfo
MiscUtil.PrintInfo(
"\nProcessing specified chain and ligand IDs for input file %s..." %
OptionsInfo["Infile"])
SpecifiedChainsAndLigandsInfo = PyMOLUtil.ProcessChainsAndLigandsOptionsInfo(
ChainsAndLigandsInfo, "-c, --chainIDs", OptionsInfo["ChainIDs"],
"-l, --ligandIDs", OptionsInfo["LigandIDs"])
OptionsInfo[
"SpecifiedChainsAndLigandsInfo"] = SpecifiedChainsAndLigandsInfo
CheckPresenceOfValidLigandIDs(ChainsAndLigandsInfo,
SpecifiedChainsAndLigandsInfo)
